[CP2K-user] SCF convergence criterion options

[Matthew Okenyi]

Hi Martin,

Thanks for your advice. I've been comparing the convergence of the OT and 
diagonalization methods for the same EPS_SCF value. The change in energy at 
convergence is 100 times smaller for OT than for TD in my system. EPS_SCF 
appears to be interpreted more strictly for OT than for TD. Is this correct?

Best wishes,
Matthew

On Saturday, 16 February 2019 11:18:08 UTC, M. Brehm wrote:
>
> To the best of my knowledge, no other critera to signal SCF convergence 
> are implemented in CP2k.
>
> However, it is generally a bad idea to look at the SCF energy to determine 
> if the SCF has converged... There exist quite common cases where the energy 
> remains almost constant in some SCF iterations, but will heavily reduce 
> later on. Many years of practical experience have shown that the norm of 
> the difference between two subsequent density matrices is quite a good 
> criterion.
>
> Best regards,
> Martin
>
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